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COMGENEX-ZINC04720382

 MMsINC code: MMs01155522
Type: Neutral
Formula: C25H25N3O2
SMILES:   O(C)c1ccccc1C(CC(=O)Nc1ccc(cc1)C)c1n2c(nc1)C=CC=C2C
InChI:   InChI=1/C25H25N3O2/c1-17-11-13-19(14-12-17)27-25(29)15-21(20-8-4-5-9-23(20)30-3)22-16-26-24-10-6-7-18(2)28(22)24/h4-14,16,21H,15H2,1-3H3,(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -5.15494  SlogP: 5.24842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187363  Sterimol/B1: 3.93322  Sterimol/B2: 4.79624  Sterimol/B3: 4.99182
  Sterimol/B4: 7.87197  Sterimol/L: 17.7647 
 
 Surface and Volume Properties
  Accessible surface: 682.883  Positive charged surface: 436.028  Negative charged surface: 246.854  Volume: 398.5
  Hydrophobic surface: 637.02  Hydrophilic surface: 45.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.